gov.nist.microanalysis.EPQLibrary
Class XRayTransition

java.lang.Object
  gov.nist.microanalysis.EPQLibrary.XRayTransition

All Implemented Interfaces:

java.lang.Cloneable, java.lang.Comparable

public final class XRayTransition
extends java.lang.Object
implements java.lang.Comparable, java.lang.Cloneable

A class for managing the various different ways that x-ray transitions are identified and labeled.

Copyright: Pursuant to title 17 Section 105 of the United States Code this software is not subject to copyright protection and is in the public domain

Company: National Institute of Standards and Technology

Version:

1.0

Author:

Nicholas W. M. Ritchie

Field Summary

static int[]	ALL_TRANSITIONS
static int	KA1
static int	KA2
static int	KB1
static int	KB2
static int	KB3
static int	KB4
static int	KB5
static int	L1M1
static int	L1N1
static int	L1N4
static int	L1O1
static int	L1O4
static int	L2M2
static int	L2M5
static int	L2N2
static int	L2N3
static int	L2N5
static int	L2O2
static int	L2O3
static int	L2P2
static int	L3N2
static int	L3N3
static int	L3O2
static int	L3O3
static int	L3P1
static int	LA1
static int	LA2
static int	Last
static int	LB1
static int	LB10
static int	LB15
static int	LB17
static int	LB2
static int	LB3
static int	LB4
static int	LB5
static int	LB6
static int	LB7
static int	LB9
static int	LG1
static int	LG11
static int	LG2
static int	LG3
static int	LG4
static int	LG4p
static int	LG5
static int	LG6
static int	LG8
static int	Ll
static int	Ln
static int	Ls
static int	Lt
static int	Lu
static int	Lv
static int	M1N2
static int	M1N3
static int	M2M4
static int	M2N1
static int	M2N4
static int	M2O4
static int	M3M4
static int	M3M5
static int	M3N1
static int	M3N4
static int	M3O1
static int	M3O4
static int	M3O5
static int	M4N3
static int	M4O2
static int	M5O3
static int	MA1
static int	MA2
static int	MB
static int	MG
static int	MZ1
static int	MZ2
static int	N4N6
static int	N5N6
static int	None
static int	NormalizationDefault NormalizationDefault - The weights are as they were read from the data table.
static int	NormalizeDestination NormalizeDestination - Normalize the weights do the total weight representing transitions into a single destination shell sums to 1.0.
static int	NormalizeFamily NormalizeFamily - Normalize the weights so the the total weight in family (KFamily, LFamily, MFamily) sums to 1.0.
static int	NormalizeKLM NormalizeKLM - Normalize the weights so that the heaviest weight KLM line has an amplitude of 1.0.
static int	Unnamed

Constructor Summary

XRayTransition(AtomicShell dest, int srcShell)
XRayTransition - Create an object corresponding to a transition between the specified destination (dest) shell and the specific source shell (srcShell)

XRayTransition(Element el, int trans)
XRayTransition - Create an object corresponding to a specific x-ray transition in a specific element.

XRayTransition(Element element, int src, int dest)
XRayTransition - Create an object corresponding to a specific x-ray transition in a specific element.

Method Summary

java.lang.Object	clone()
int	compareTo(java.lang.Object obj) compareTo - Orders by atomic number then by destination shell and finally by source shell.
static java.util.Collection	createByDestinationShell(AtomicShell dest) createByDestinationShell - Creates a list of all x-ray transition lines that may occur when the destination shell is empty.
boolean	equals(java.lang.Object obj) equals - returns true if the value of obj is exactly equal to the value of this.
boolean	exists() exists - Does this x-ray transition exists (with non-zero weight)? (ie.
static boolean	exists(Element el, int xrt) exists - The specified x-ray transition exists (with non-zero weight) for the specified element? (ie.
static boolean	familyExists(Element el, int family) Does one or more transitions exist for the specified element and transition family.
AtomicShell	getDestination() getDestination - Get the shell to which the electron jumps during the x-ray emission process.
int	getDestinationShell() getDestinationShell - Get the shell to which the electron jumps during the x-ray emission process.
static int	getDestinationShell(int xrt) getDestinationShell - Get the shell to which the electron jumps during the x-ray emission process.
double	getEdgeEnergy() getEdgeEnergy - Returns the mininum electron energy required to excite this transition.
Element	getElement() getElement - Get the element associated with this transition.
double	getEnergy_eV() getEnergy_eV - Returns the energy of the transition in eV.
static double	getEnergy_eV(Element el, int trans) getEnergy_eV - Get the x-ray energy associated with the specified transition for the specified Element as eV.
double	getEnergy() getEnergy - Returns the energy of the transition in Joules.
static double	getEnergy(Element el, int trans) getEnergy - Get the x-ray energy associated with the specified transition for the specified Element.
int	getFamily() getFamily - Returns the index of the family associated with this transition.
static int	getFamily(int xrt) getFamily - A static method for returning the family with which a transition is associated.
static int	getFirstIntoShell(AtomicShell shell) getFirstIntoShell - Get the first transition (ordered by the order of the enumerated shell index) that ends in the specified shell.
static int	getFirstTransition(int family) getFirstTransition - Get the first transition (by enumerated index) in the specified line family (AtomicShell.KFamily...AtomicShell.NFamily)
java.lang.String	getIUPACName() getIUPACName - Returns the IUPAC name for the current transition.
static java.lang.String	getIUPACName(int xrt) getIUPACName - Returns the IUPAC name for the specified transition.
static int	getLastIntoShell(AtomicShell shell) getLastIntoShell - Get the last (plus one) transition (ordered by the order of the enumerated shell index) that ends in the specified shell.
static int	getLastTransition(int family) getLastTransition - Get the last transition (by enumerated index) in the specified line family (AtomicShell.KFamily...AtomicShell.NFamily)
double	getNormalizedWeight() getNormalizedWeight - Gets the transition weight associated with this transition.
java.lang.String	getSiegbahnName()
AtomicShell	getSource() getSource - Get the higher energy shell from which the electron its transition into the vacant core shell.
int	getSourceShell() getSourceShell - Get the (typically valence) shell from which the electron starts its transition to the (typically core) shell.
static int	getSourceShell(int xrt) getSourceShell - Get the (typically valence) shell from which the electron starts its transition to the (typically core) shell for the specified named transition.
static XRayTransition	getStrongestLine(AtomicShell shell) getStrongestLine - For the element and edge specified by the AtomicShell object, returns the XRayTransition with the highest weight.
int	getTransitionIndex() getTransitionIndex - Get the index associated with this transition (KA1, KA2,....)
static double	getWeight(Element el, int trans, int mode) getWeight - Gets the transition weight associated with the specified elemet and transition.
double	getWeight(int mode) getWeight - Gets the transition weight associated with this transition.
static double	getWeightIntoDestinationShell(Element el, int shell) getWeightIntoDestinationShell - Returns the fraction of the total weight (normalized by family) which results from transitions into the specified shell.
int	hashCode()
boolean	isWellKnown() isWellKnown - In this transition one of the well-known named transitions.
static boolean	isWellKnown(int trans) isWellKnown - In this transition one of the well-known named transitions.
static int	lineWithHighestEnergy(Element el, int family) lineWithHighestEnergy - Returns the line index of the line in the specified family with the highest x-ray energy.
static int	lineWithLowestEnergy(Element el, int family) lineWithLowestEnergy - Returns the line index of the line in the specified family with the lowest x-ray energy.
static boolean	occurs(int elm, int trans) occurs - Does this x-ray line have a weight greater than zero?
static XRayTransition	parseString(java.lang.String str) parseString - The inverse of toString()
static java.lang.String	removeGreek(java.lang.String str)
boolean	shouldExist() shouldExist - Should this transition exist (as an x-ray transition) based on whether the electric dipole and quadrupole selection rules permit the transition and whether in a ground state atom both the source and destination shells are occupied.
static boolean	shouldExist(AtomicShell src, AtomicShell dest) shouldExist - Should this transition exist (as an x-ray transition) based on whether the electric dipole and quadrupole selection rules permit the transition and whether in a ground state atom both the source and destination shells are occupied.
static boolean	shouldExist(Element el, int srcShell, int destShell) shouldExist - Should this transition exist (as an x-ray transition) based on whether the electric dipole and quadrupole selection rules permit the transition and whether in a ground state atom both the source and destination shells are occupied.
java.lang.String	toString()
static int	TransitionFromShells(int src, int dest) TransitionFromShells - Returns an integer representing the named transition when an electron goes from src to dest.
static int[]	transitionsIntoShell(int shell) transitionsIntoShell - Returns a list of the integer indexes of transitions that end in the specified shell.

Methods inherited from class java.lang.Object

finalize, getClass, notify, notifyAll, wait, wait, wait

Field Detail

KA1

public static final int KA1

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KA2

public static final int KA2

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KB1

public static final int KB1

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KB2

public static final int KB2

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KB3

public static final int KB3

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KB4

public static final int KB4

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KB5

public static final int KB5

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L3N2

public static final int L3N2

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L3N3

public static final int L3N3

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L3O2

public static final int L3O2

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L3O3

public static final int L3O3

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L3P1

public static final int L3P1

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LA1

public static final int LA1

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LA2

public static final int LA2

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LB15

public static final int LB15

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LB2

public static final int LB2

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LB5

public static final int LB5

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LB6

public static final int LB6

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LB7

public static final int LB7

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Ll

public static final int Ll

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Ls

public static final int Ls

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Lt

public static final int Lt

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Lu

public static final int Lu

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L2M2

public static final int L2M2

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L2M5

public static final int L2M5

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L2N2

public static final int L2N2

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L2N3

public static final int L2N3

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L2N5

public static final int L2N5

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L2O2

public static final int L2O2

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L2O3

public static final int L2O3

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L2P2

public static final int L2P2

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LB1

public static final int LB1

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LB17

public static final int LB17

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LG1

public static final int LG1

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LG5

public static final int LG5

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LG6

public static final int LG6

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LG8

public static final int LG8

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Ln

public static final int Ln

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Lv

public static final int Lv

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L1M1

public static final int L1M1

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L1N1

public static final int L1N1

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L1N4

public static final int L1N4

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L1O1

public static final int L1O1

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L1O4

public static final int L1O4

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LB10

public static final int LB10

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LB3

public static final int LB3

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LB4

public static final int LB4

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LB9

public static final int LB9

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LG2

public static final int LG2

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LG11

public static final int LG11

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LG3

public static final int LG3

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LG4

public static final int LG4

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LG4p

public static final int LG4p

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M1N2

public static final int M1N2

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M1N3

public static final int M1N3

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M2M4

public static final int M2M4

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M2N1

public static final int M2N1

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M2N4

public static final int M2N4

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M2O4

public static final int M2O4

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M3M4

public static final int M3M4

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M3M5

public static final int M3M5

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M3N1

public static final int M3N1

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M3N4

public static final int M3N4

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M3O1

public static final int M3O1

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M3O4

public static final int M3O4

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M3O5

public static final int M3O5

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MG

public static final int MG

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M4N3

public static final int M4N3

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M4O2

public static final int M4O2

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MB

public static final int MB

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MZ2

public static final int MZ2

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M5O3

public static final int M5O3

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MA1

public static final int MA1

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MA2

public static final int MA2

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MZ1

public static final int MZ1

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N4N6

public static final int N4N6

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N5N6

public static final int N5N6

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Last

public static final int Last

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Unnamed

public static final int Unnamed

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None

public static final int None

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ALL_TRANSITIONS

public static final int[] ALL_TRANSITIONS

NormalizationDefault

public static final int NormalizationDefault

NormalizationDefault - The weights are as they were read from the data table.

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NormalizeFamily

public static final int NormalizeFamily

NormalizeFamily - Normalize the weights so the the total weight in family (KFamily, LFamily, MFamily) sums to 1.0. This scheme is used when it is only known that one of a family of lines has been ionized.

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NormalizeDestination

public static final int NormalizeDestination

NormalizeDestination - Normalize the weights do the total weight representing transitions into a single destination shell sums to 1.0. This scheme is used to normalize the transition weight when a defined shell is known to be ionized.

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NormalizeKLM

public static final int NormalizeKLM

NormalizeKLM - Normalize the weights so that the heaviest weight KLM line has an amplitude of 1.0. This normalization scheme is usually used only for displayed KLM lines.

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Constructor Detail

XRayTransition

public XRayTransition(Element el,
                      int trans)

XRayTransition - Create an object corresponding to a specific x-ray transition in a specific element.

Parameters:

el - Element

trans - int - One of the named transition KA1 to N5N6

XRayTransition

public XRayTransition(Element element,
                      int src,
                      int dest)

XRayTransition - Create an object corresponding to a specific x-ray transition in a specific element. This method will swap src and destination to make certain that dest is more tightly bound than src.

Parameters:

element - Element

src - int - One of the AtomicShell.K to AtomicShell.PXI

dest - int - One of the AtomicShell.K to AtomicShell.PXI

XRayTransition

public XRayTransition(AtomicShell dest,
                      int srcShell)

XRayTransition - Create an object corresponding to a transition between the specified destination (dest) shell and the specific source shell (srcShell)

Parameters:

dest - AtomicShell - The inner most shell involved in the transition.

srcShell - int - One of the AtomicShell.K to AtomicShell.PXI

Method Detail

getTransitionIndex

public int getTransitionIndex()

getTransitionIndex - Get the index associated with this transition (KA1, KA2,....)

Returns:

int

getSourceShell

public int getSourceShell()

getSourceShell - Get the (typically valence) shell from which the electron starts its transition to the (typically core) shell.

Returns:

int

getSource

public AtomicShell getSource()

getSource - Get the higher energy shell from which the electron its transition into the vacant core shell.

Returns:

AtomicShell

getSourceShell

public static int getSourceShell(int xrt)

getSourceShell - Get the (typically valence) shell from which the electron starts its transition to the (typically core) shell for the specified named transition.

Parameters:

xrt - - a named transition

Returns:

int

getDestinationShell

public int getDestinationShell()

getDestinationShell - Get the shell to which the electron jumps during the x-ray emission process. The destination shell is typically a core electron.

Returns:

int

getDestination

public AtomicShell getDestination()

getDestination - Get the shell to which the electron jumps during the x-ray emission process. The destination shell is typically a core electron.

Returns:

AtomicShell

getDestinationShell

public static int getDestinationShell(int xrt)

getDestinationShell - Get the shell to which the electron jumps during the x-ray emission process. The destination shell is typically a core electron.

Parameters:

xrt - - a named transition

Returns:

int

getElement

public Element getElement()

getElement - Get the element associated with this transition.

Returns:

Element

isWellKnown

public boolean isWellKnown()

isWellKnown - In this transition one of the well-known named transitions.

Returns:

boolean

isWellKnown

public static boolean isWellKnown(int trans)

isWellKnown - In this transition one of the well-known named transitions.

Parameters:

trans - int - a transition in the range [KA1,Last)

Returns:

boolean

toString

public java.lang.String toString()

Overrides:

toString in class java.lang.Object

parseString

public static XRayTransition parseString(java.lang.String str)

parseString - The inverse of toString()

Parameters:

str -

Returns:

The XRayTransition represented by str

getIUPACName

public java.lang.String getIUPACName()

getIUPACName - Returns the IUPAC name for the current transition.

Returns:

String

getSiegbahnName

public java.lang.String getSiegbahnName()

removeGreek

public static java.lang.String removeGreek(java.lang.String str)

getIUPACName

public static java.lang.String getIUPACName(int xrt)

getIUPACName - Returns the IUPAC name for the specified transition.

Parameters:

xrt - - The index of an x-ray transition

Returns:

String

getEnergy

public double getEnergy()
                 throws EPQException

getEnergy - Returns the energy of the transition in Joules.

Returns:

double

Throws:

EPQException

getEnergy_eV

public double getEnergy_eV()
                    throws EPQException

getEnergy_eV - Returns the energy of the transition in eV.

Returns:

double

Throws:

EPQException

getEnergy_eV

public static double getEnergy_eV(Element el,
                                  int trans)
                           throws EPQException

getEnergy_eV - Get the x-ray energy associated with the specified transition for the specified Element as eV.

Parameters:

el - Element

trans - int

Returns:

double

Throws:

EPQException

getEnergy

public static double getEnergy(Element el,
                               int trans)
                        throws EPQException

getEnergy - Get the x-ray energy associated with the specified transition for the specified Element.

Parameters:

el - Element

trans - int

Returns:

double - energy in Joules

Throws:

EPQException

getEdgeEnergy

public double getEdgeEnergy()

getEdgeEnergy - Returns the mininum electron energy required to excite this transition.

Returns:

double

getWeight

public double getWeight(int mode)

getWeight - Gets the transition weight associated with this transition. The mode determines how the weights are normalized. Depending upon the use, various different wieghting schemes can be appropriate.

Parameters:

mode - int One of DefaultNormalization, NormalizeFamily, or NormalizeDestination

Returns:

double

Throws:

EPQFatalException - - When weight data is unavailable

getWeight

public static double getWeight(Element el,
                               int trans,
                               int mode)

getWeight - Gets the transition weight associated with the specified elemet and transition. The mode determines how the weights are normalized. Depending upon the use, various different wieghting schemes can be appropriate.

Parameters:

mode - int One of DefaultNormalization, NormalizeFamily, or NormalizeDestination

Returns:

double

Throws:

EPQFatalException - - When weight data is unavailable

getNormalizedWeight

public double getNormalizedWeight()

getNormalizedWeight - Gets the transition weight associated with this transition. The weight of the dominant line in each family is normalized to a sum of 1.0.

Returns:

double

Throws:

EPQFatalException - - When weight data is unavailable

getFamily

public int getFamily()

getFamily - Returns the index of the family associated with this transition.

Returns:

int - One of KFamily, LFamily,...

Throws:

EPQException

getFamily

public static int getFamily(int xrt)

getFamily - A static method for returning the family with which a transition is associated.

Parameters:

xrt - int - A valid named transition index

Returns:

int - One of KFamily, LFamily,...

occurs

public static boolean occurs(int elm,
                             int trans)

occurs - Does this x-ray line have a weight greater than zero?

Parameters:

elm - int

trans - int

Returns:

boolean

getStrongestLine

public static XRayTransition getStrongestLine(AtomicShell shell)
                                       throws EPQException

getStrongestLine - For the element and edge specified by the AtomicShell object, returns the XRayTransition with the highest weight.

Parameters:

shell - AtomicShell

Returns:

XRayTransition

Throws:

EPQException

equals

public boolean equals(java.lang.Object obj)

equals - returns true if the value of obj is exactly equal to the value of this.

Overrides:

equals in class java.lang.Object

Parameters:

obj - Object

Returns:

boolean

hashCode

public int hashCode()

Overrides:

hashCode in class java.lang.Object

clone

public java.lang.Object clone()

Overrides:

clone in class java.lang.Object

compareTo

public int compareTo(java.lang.Object obj)

compareTo - Orders by atomic number then by destination shell and finally by source shell.

Specified by:

compareTo in interface java.lang.Comparable

Parameters:

obj -

Returns:

int

createByDestinationShell

public static java.util.Collection createByDestinationShell(AtomicShell dest)

createByDestinationShell - Creates a list of all x-ray transition lines that may occur when the destination shell is empty.

Parameters:

dest - AtomicShell

Returns:

A Collection containing XRayTransition objects

getFirstTransition

public static int getFirstTransition(int family)

getFirstTransition - Get the first transition (by enumerated index) in the specified line family (AtomicShell.KFamily...AtomicShell.NFamily)

Parameters:

family - int

Returns:

int

getLastTransition

public static int getLastTransition(int family)

getLastTransition - Get the last transition (by enumerated index) in the specified line family (AtomicShell.KFamily...AtomicShell.NFamily)

Parameters:

family - int

Returns:

int Last enumerated transition plus one. (last+1!!!)

getFirstIntoShell

public static int getFirstIntoShell(AtomicShell shell)

getFirstIntoShell - Get the first transition (ordered by the order of the enumerated shell index) that ends in the specified shell.

Parameters:

shell - AtomicShell

Returns:

int

getLastIntoShell

public static int getLastIntoShell(AtomicShell shell)

getLastIntoShell - Get the last (plus one) transition (ordered by the order of the enumerated shell index) that ends in the specified shell.

Parameters:

shell - AtomicShell

Returns:

int - Last index plus 1

lineWithHighestEnergy

public static int lineWithHighestEnergy(Element el,
                                        int family)

lineWithHighestEnergy - Returns the line index of the line in the specified family with the highest x-ray energy.

Parameters:

el - Element

family - int

Returns:

int

lineWithLowestEnergy

public static int lineWithLowestEnergy(Element el,
                                       int family)

lineWithLowestEnergy - Returns the line index of the line in the specified family with the lowest x-ray energy.

Parameters:

el - Element

family - int

Returns:

int

exists

public static boolean exists(Element el,
                             int xrt)

exists - The specified x-ray transition exists (with non-zero weight) for the specified element? (ie. You might see x-rays from this transition in a sample of this material.)

Parameters:

el - Element

xrt - int

Returns:

boolean

exists

public boolean exists()

exists - Does this x-ray transition exists (with non-zero weight)? (ie. You might see x-rays from this transition in a sample of this material.)

Returns:

boolean

shouldExist

public boolean shouldExist()

shouldExist - Should this transition exist (as an x-ray transition) based on whether the electric dipole and quadrupole selection rules permit the transition and whether in a ground state atom both the source and destination shells are occupied.

Returns:

boolean

shouldExist

public static boolean shouldExist(AtomicShell src,
                                  AtomicShell dest)

shouldExist - Should this transition exist (as an x-ray transition) based on whether the electric dipole and quadrupole selection rules permit the transition and whether in a ground state atom both the source and destination shells are occupied.

Parameters:

src - AtomicShell

dest - AtomicShell (note: src.getAtomicNumber()==dest.getAtomicNumber())

Returns:

boolean

shouldExist

public static boolean shouldExist(Element el,
                                  int srcShell,
                                  int destShell)

shouldExist - Should this transition exist (as an x-ray transition) based on whether the electric dipole and quadrupole selection rules permit the transition and whether in a ground state atom both the source and destination shells are occupied.

Parameters:

el - Element

srcShell - int

destShell - int

Returns:

boolean

getWeightIntoDestinationShell

public static double getWeightIntoDestinationShell(Element el,
                                                   int shell)

getWeightIntoDestinationShell - Returns the fraction of the total weight (normalized by family) which results from transitions into the specified shell.

Parameters:

el - Element - The element

shell - int - The destination (lower energy) shell

Returns:

double - [0.0,1.0]

TransitionFromShells

public static int TransitionFromShells(int src,
                                       int dest)

TransitionFromShells - Returns an integer representing the named transition when an electron goes from src to dest.

Parameters:

src - int

dest - int

Returns:

int

transitionsIntoShell

public static int[] transitionsIntoShell(int shell)

transitionsIntoShell - Returns a list of the integer indexes of transitions that end in the specified shell.

Parameters:

shell - One of AtomicShell.K to AtomicShell.NV

Returns:

int[]

familyExists

public static boolean familyExists(Element el,
                                   int family)

Does one or more transitions exist for the specified element and transition family.

Parameters:

el - An element

family - - One of AtomicShell.KFamily, AtomicShell.LFamily, AtomicShell.MFamily or AtomicShell.NFamily.

Returns:

true if the family exists for this element, false otherwise